Structure of PDB 5o3a Chain A Binding Site BS01

Receptor Information

>5o3a Chain A (length=108) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGVHDYHDIIKHPMDL
STVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVF
EFRYAKMP

Ligand information

Ligand ID

31P

InChI

InChI=1S/C23H23ClN4O3/c1-5-17(23(29)31-4)21-22-27-26-13(2)28(22)19-11-10-16(30-3)12-18(19)20(25-21)14-6-8-15(24)9-7-14/h6-12,17,21H,5H2,1-4H3/t17-,21+/m1/s1

InChIKey

WGMDCNPABCIZCD-UTKZUKDTSA-N

SMILES

Software	SMILES
CACTVS 3.385	CC[C@H]([C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14)C(=O)OC
OpenEye OEToolkits 1.7.6	CCC(C1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)Cl)OC)C)C(=O)OC
CACTVS 3.385	CC[CH]([CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14)C(=O)OC
ACDLabs 12.01	O=C(OC)C(CC)C3N=C(c1c(ccc(OC)c1)n2c(nnc23)C)c4ccc(Cl)cc4
OpenEye OEToolkits 1.7.6	CC[C@H]([C@H]1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)Cl)OC)C)C(=O)OC

Formula

C23 H23 Cl N4 O3

Name

methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate

PDB chain

5o3a Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5o3a Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition.
Resolution	2.4 Å
Binding residue (original residue number in PDB)	W370 P371 F372 V376 L381 Y428 N429 H433 V435 M438
Binding residue (residue number reindexed from 1)	W24 P25 F26 V30 L35 Y82 N83 H87 V89 M92
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5o3a, PDBe:5o3a, PDBj:5o3a
PDBsum	5o3a
PubMed	29732121
UniProt	P25440\|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)

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